Bibliographic Citation
| Document | For copies of Journal Articles, please contact the Publisher or your local public or university library and refer to the information in the Resource Relation field. For copies of other documents, please see the Availability, Publisher, Research Organization, Resource Relation and/or Author (affiliation information) fields and/or Document Availability. |
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| Title | Rotational partition functions for linear molecules |
| Creator/Author | McDowell, R.S. |
| Publication Date | 1988 Jan 01 |
| OSTI Identifier | OSTI ID: 5513328 |
| Other Number(s) | CODEN: JCPSA |
| Resource Type | Journal Article |
| Resource Relation | J. Chem. Phys. ; Vol/Issue: 88:1 |
| Research Org | University of California, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 |
| Subject | 640302 -- Atomic, Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory; ACETYLENE-- ROTATIONAL STATES;HYDROCYANIC ACID-- ROTATIONAL STATES;POLYATOMIC MOLECULES-- ROTATIONAL STATES; HIGH TEMPERATURE;LOW TEMPERATURE;MEDIUM TEMPERATURE;PARTITION FUNCTIONS;ULTRALOW TEMPERATURE;VERY HIGH TEMPERATURE;VERY LOW TEMPERATURE |
| Related Subject | ALKYNES;CYANIDES;ENERGY LEVELS;EXCITED STATES;FUNCTIONS;HYDROCARBONS;HYDROGEN COMPOUNDS;INORGANIC ACIDS;MOLECULES;ORGANIC COMPOUNDS |
| Description/Abstract | An accurate closed-form expression for the rotational partition function of linear polyatomic molecules in /sup 1/summation electronic states is derived, including the effect of nuclear spin (significant at very low temperatures) and of quartic and sextic centrifugal distortion terms (significant at moderate and high temperatures).^The proper first-order quantum correction to the classical rigid-rotator partition function is shown to yield Q/sub r/ approx.^=..beta../sup -1/ exp(..beta../3), where ..beta..equivalenthcB/kT and B is the rotational constant in cm/sup -1/; for ..beta..greater than or equal to0.2 additional power-series terms in ..beta.. are necessary.^Comparison between the results of this treatment and exact summations are made for HCN and C/sub 2/H/sub 2/ at temperatures from 2 to 5000 K, including separate evaluation of the contributions of nuclear spin and centrifugal distortion. |
| Country of Publication | United States |
| Language | English |
| Format | Pages: 356-361 |
| System Entry Date | 2001 May 13 |
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